1-butyl-3-methylimidazol-3-ium;hydrogen sulfate

C8H16N2O4S — CID 11424880

IUPAC1-butyl-3-methylimidazol-3-ium;hydrogen sulfate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])O
InChIInChI=1S/C8H15N2.H2O4S/c1-3-4-5-10-7-6-9(2)8-10;1-5(2,3)4/h6-8H,3-5H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyKXCVJPJCRAEILX-UHFFFAOYSA-M
MW236.29 g/mol
LogP0.12
Rot. Bonds3

About 1-butyl-3-methylimidazol-3-ium;hydrogen sulfate

1-butyl-3-methylimidazol-3-ium;hydrogen sulfate (PubChem CID 11424880) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;hydrogen sulfate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;hydrogen sulfate
PubChem CID11424880
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name1-butyl-3-methylimidazol-3-ium;hydrogen sulfate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])O
InChIInChI=1S/C8H15N2.H2O4S/c1-3-4-5-10-7-6-9(2)8-10;1-5(2,3)4/h6-8H,3-5H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyKXCVJPJCRAEILX-UHFFFAOYSA-M
XLogP0.12
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Butylimidazole
CID 61347
1-Ethyl-3-methylimidazolium ethylsulfate
CID 12095229
1-Pentyl-1H-imidazole
CID 529334
1-Butyl-3-methylimidazolium chloride
CID 2734161
1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849
1-Dodecylimidazole
CID 78002
n-Propylimidazole
CID 118785
1-Hexyl-3-methylimidazolium chloride
CID 2734163
1-Butyl-2,3-dimethylimidazolium chloride
CID 2734167
1-Hexyl-3-methylimidazolium Iodide
CID 12036651
1-Methyl-3-propylimidazolium Iodide
CID 12971008
1-nonyl-1H-imidazole
CID 193906

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;hydrogen sulfate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;hydrogen sulfate (CID 11424880) is 1-butyl-3-methylimidazol-3-ium;hydrogen sulfate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;hydrogen sulfate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;hydrogen sulfate is CCCCn1cc[n+](C)c1.O=S(=O)([O-])O.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;hydrogen sulfate?
The InChIKey is KXCVJPJCRAEILX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.H2O4S/c1-3-4-5-10-7-6-9(2)8-10;1-5(2,3)4/h6-8H,3-5H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;hydrogen sulfate?
1-butyl-3-methylimidazol-3-ium;hydrogen sulfate has a molecular weight of 236.29 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;hydrogen sulfate is sourced from PubChem (CID 11424880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).